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Parse all energies as atomic units#1405

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berquist merged 18 commits intocclib:masterfrom
berquist:89-atomic-units
Apr 30, 2024
Merged

Parse all energies as atomic units#1405
berquist merged 18 commits intocclib:masterfrom
berquist:89-atomic-units

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@berquist berquist commented Apr 6, 2024

Closes #89

Closes #998

Redo of #1070

@berquist berquist added this to the v2.0a milestone Apr 6, 2024
@berquist berquist linked an issue Apr 12, 2024 that may be closed by this pull request
berquist added a commit to berquist/cclib-data that referenced this pull request Apr 25, 2024
@berquist berquist marked this pull request as ready for review April 30, 2024 03:41
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codecov bot commented Apr 30, 2024

Codecov Report

Attention: Patch coverage is 95.80838% with 7 lines in your changes are missing coverage. Please review.

Project coverage is 81.50%. Comparing base (f91f7ea) to head (fbee096).
Report is 1 commits behind head on master.

Files Patch % Lines
cclib/io/wfxwriter.py 0.00% 3 Missing ⚠️
cclib/parser/turbomoleparser.py 77.77% 2 Missing ⚠️
cclib/parser/molproparser.py 85.71% 1 Missing ⚠️
cclib/parser/orcaparser.py 97.67% 1 Missing ⚠️
Additional details and impacted files
@@            Coverage Diff             @@
##           master    #1405      +/-   ##
==========================================
- Coverage   81.66%   81.50%   -0.17%     
==========================================
  Files          73       73              
  Lines       15001    14844     -157     
==========================================
- Hits        12250    12098     -152     
+ Misses       2751     2746       -5     

☔ View full report in Codecov by Sentry.
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@berquist berquist merged commit 90bfaad into cclib:master Apr 30, 2024
@berquist berquist deleted the 89-atomic-units branch April 30, 2024 03:52
@berquist berquist removed this from the v2.0a milestone Oct 4, 2024
@berquist berquist added this to the v1.8.2 milestone Oct 4, 2024
berquist added a commit to berquist/cclib that referenced this pull request Oct 23, 2024
Part of reverting breaking changes on default
branch (cclib#1482)
oliver-s-lee pushed a commit to oliver-s-lee/cclib that referenced this pull request Feb 18, 2025
Part of reverting breaking changes on default
branch (cclib#1482)
oliver-s-lee pushed a commit to oliver-s-lee/cclib that referenced this pull request Feb 19, 2025
Part of reverting breaking changes on default
branch (cclib#1482)
oliver-s-lee pushed a commit that referenced this pull request Feb 20, 2025
Part of reverting breaking changes on default
branch (#1482)
oliver-s-lee pushed a commit that referenced this pull request Feb 20, 2025
Part of reverting breaking changes on default
branch (#1482)
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Units for parsed energies Switch to atomic units

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